(2S)-2-amino-N-methyl-N-[(3-methylphenyl)methyl]-4-methylsulfanylbutanamide

C14H22N2OS — CID 61165636

IUPAC(2S)-2-amino-N-methyl-N-[(3-methylphenyl)methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)N(C)Cc1cccc(C)c1
InChIInChI=1S/C14H22N2OS/c1-11-5-4-6-12(9-11)10-16(2)14(17)13(15)7-8-18-3/h4-6,9,13H,7-8,10,15H2,1-3H3/t13-/m0/s1
InChIKeyOWVGXDKYMCBVDK-ZDUSSCGKSA-N
MW266.41 g/mol
LogP2.03
Rot. Bonds6

About (2S)-2-amino-N-methyl-N-[(3-methylphenyl)methyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-methyl-N-[(3-methylphenyl)methyl]-4-methylsulfanylbutanamide (PubChem CID 61165636) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is (2S)-2-amino-N-methyl-N-[(3-methylphenyl)methyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-methyl-N-[(3-methylphenyl)methyl]-4-methylsulfanylbutanamide
PubChem CID61165636
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name(2S)-2-amino-N-methyl-N-[(3-methylphenyl)methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)N(C)Cc1cccc(C)c1
InChIInChI=1S/C14H22N2OS/c1-11-5-4-6-12(9-11)10-16(2)14(17)13(15)7-8-18-3/h4-6,9,13H,7-8,10,15H2,1-3H3/t13-/m0/s1
InChIKeyOWVGXDKYMCBVDK-ZDUSSCGKSA-N
XLogP2.03
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-4-methylsulfanylbutanamide
CID 118784163
(2S)-2-amino-N-methyl-N-(3-methylphenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119280854
(2R)-2-amino-N-methyl-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide
CID 104906974
(2S)-2-amino-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride
CID 119301215
3-amino-2-hydroxy-N-methyl-N-[(3-methylphenyl)methyl]propanamide
CID 115180689
(2S)-2-amino-N-[2-(3-methylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119301513
(2S)-2-amino-N-(furan-2-ylmethyl)-N-methyl-4-methylsulfanylbutanamide
CID 61154534
(2S)-2-amino-N-ethyl-N-methyl-4-methylsulfanylbutanamide
CID 61154496
2-amino-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoic acid
CID 115181119
(2R)-2-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-4-methylsulfanylbutanamide
CID 104907715
2-bromo-N-methyl-N-[(3-methylphenyl)methyl]butanamide
CID 62855223
(2R)-2-amino-N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfanylbutanamide
CID 104907677

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-methyl-N-[(3-methylphenyl)methyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-methyl-N-[(3-methylphenyl)methyl]-4-methylsulfanylbutanamide (CID 61165636) is (2S)-2-amino-N-methyl-N-[(3-methylphenyl)methyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-methyl-N-[(3-methylphenyl)methyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-methyl-N-[(3-methylphenyl)methyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)N(C)Cc1cccc(C)c1.
What is the InChIKey of (2S)-2-amino-N-methyl-N-[(3-methylphenyl)methyl]-4-methylsulfanylbutanamide?
The InChIKey is OWVGXDKYMCBVDK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-11-5-4-6-12(9-11)10-16(2)14(17)13(15)7-8-18-3/h4-6,9,13H,7-8,10,15H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-methyl-N-[(3-methylphenyl)methyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-methyl-N-[(3-methylphenyl)methyl]-4-methylsulfanylbutanamide has a molecular weight of 266.41 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-methyl-N-[(3-methylphenyl)methyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 61165636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).